2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide

• ChemBase编号: 214598
• 分子式: C26H26N2O5
• 平均质量: 446.49504
• 单一同位素质量: 446.18417194
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCCN1CCOCC1
• InChI: InChI=1S/C26H26N2O5/c1-17-19-13-21-22(18-5-3-2-4-6-18)16-32-23(21)15-24(19)33-26(30)20(17)14-25(29)27-7-8-28-9-11-31-12-10-28/h2-6,13,15-16H,7-12,14H2,1H3,(H,27,29)
• InChIKey: WIOULACFMGDPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-[2-(morpholin-4-yl)ethyl]acetamide

登记号

• PubChem SID: 164270508
• PubChem CID: 4967899

理论计算性质

• Acid pKa: 14.738002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8021175
• LogD (pH = 7.4): 2.595893
• Log P: 2.6258578
• 摩尔折射率: 124.2439 cm^3
• 极化性: 50.305893 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds